#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/53/00/1530024.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1530024
loop_
_publ_author_name
'Grey, I.E.'
'Harris, D.C.'
'Madsen, I.C.'
_publ_section_title
;
 Barian tomichite, Ba0.5 (As2)0.5 Ti2 (V Fe)5 O13 (O H), its crystal
 structure and relationship to derbylite and tomichite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              201
_journal_page_last               208
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'As Fe H O14 Ti3 V3'
_chemical_name_systematic        'V3 Fe (As Ti3 O13) (O H)'
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.05
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.119
_cell_length_b                   14.176
_cell_length_c                   4.992
_cell_volume                     486.507
_citation_journal_id_ASTM        AMMIAY
_cod_data_source_file            Grey_AMMIAY_1987_1364.cif
_cod_data_source_block           H1As1Fe1O14Ti3V3
_cod_original_cell_volume        486.5072
_cod_original_formula_sum        'H1 As1 Fe1 O14 Ti3 V3'
_cod_database_code               1530024
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
-x,-y,-z
x,-y-1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O6 O-2 0.677 0.048 0.483 1 0.0
Fe1 Fe+3 0.4965 0.25 0.7453 0.1 0.0
V3 V+3 0.8171 0.0606 0.8736 0.525 0.0
O2 O-2 0.673 -0.047 -0.023 1 0.0
O8 O-2 0.647 0.25 0.458 1 0.0
Ti4 Ti+4 0.8195 -0.062 0.3755 0.27 0.0
V2 V+3 0.5017 0.1289 0.2484 0.285 0.0
O3 O-2 0.654 0.152 -0.023 1 0.0
O5 O-2 0.002 0.034 0.252 1 0.0
V1 V+3 0.4965 0.25 0.7453 0.3 0.0
Fe3 Fe+3 0.8171 0.0606 0.8736 0.175 0.0
V4 V+3 0.8195 -0.062 0.3755 0.55 0.0
O4 O-2 0.003 0.155 0.756 1 0.0
Ti3 Ti+4 0.8171 0.0606 0.8736 0.3 0.0
O7 O-2 0.342 0.152 0.516 1 0.0
Ti1 Ti+4 0.4965 0.25 0.7453 0.6 0.0
Ti2 Ti+4 0.5017 0.1289 0.2484 0.62 0.0
As1 As+3 0.0789 0.25 0.0125 1 0.0
Fe2 Fe+3 0.5017 0.1289 0.2484 0.095 0.0
O1 O-2 0.342 0.25 0.033 1 0.0
Fe4 Fe+3 0.8195 -0.062 0.3755 0.18 0.0